(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C28H39N3O — CID 58956513

IUPAC(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@@H]2CC[C@H]3[C@@H](c4ccccc4)Nc4ccc(C(C)(C)C)cc4[C@H]3O2)CC1
InChIInChI=1S/C28H39N3O/c1-28(2,3)21-10-13-25-24(18-21)27-23(26(29-25)20-8-6-5-7-9-20)12-11-22(32-27)19-31-16-14-30(4)15-17-31/h5-10,13,18,22-23,26-27,29H,11-12,14-17,19H2,1-4H3/t22-,23-,26+,27-/m0/s1
InChIKeyOMRVNSPKJUROIN-IDJLGEMNSA-N
MW433.64 g/mol
LogP5.23
Rot. Bonds3

About (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956513) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956513
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@@H]2CC[C@H]3[C@@H](c4ccccc4)Nc4ccc(C(C)(C)C)cc4[C@H]3O2)CC1
InChIInChI=1S/C28H39N3O/c1-28(2,3)21-10-13-25-24(18-21)27-23(26(29-25)20-8-6-5-7-9-20)12-11-22(32-27)19-31-16-14-30(4)15-17-31/h5-10,13,18,22-23,26-27,29H,11-12,14-17,19H2,1-4H3/t22-,23-,26+,27-/m0/s1
InChIKeyOMRVNSPKJUROIN-IDJLGEMNSA-N
XLogP5.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956672
(2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 143070050
(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956767
ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
CID 58956669
[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956389
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 59777980
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylhydrazine
CID 59777911
1-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylpropane-1,2-diamine
CID 59777923
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 59778039
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58956614

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956513) is (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCN(C[C@@H]2CC[C@H]3[C@@H](c4ccccc4)Nc4ccc(C(C)(C)C)cc4[C@H]3O2)CC1.
What is the InChIKey of (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is OMRVNSPKJUROIN-IDJLGEMNSA-N. The full InChI is InChI=1S/C28H39N3O/c1-28(2,3)21-10-13-25-24(18-21)27-23(26(29-25)20-8-6-5-7-9-20)12-11-22(32-27)19-31-16-14-30(4)15-17-31/h5-10,13,18,22-23,26-27,29H,11-12,14-17,19H2,1-4H3/t22-,23-,26+,27-/m0/s1.
What are the key properties of (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 433.64 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).